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    Concerted Molecular Displacements in a Thermally-induced Solid-State Transformation in Crystals of DL-Norleucine

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    Publication date
    2007
    Author
    Anwar, Jamshed
    Kendrick, John
    Tuble, S.C.
    Keyword
    Martensitic transformations
    Crystals
    DL-Norleucine
    Solid-State Transformation
    Molecular dynamics simulation
    Displacive transformations
    Molecular displacement
    Peer-Reviewed
    Yes
    
    Metadata
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    Abstract
    Martensitic transformations are of considerable technological importance, a particularly promising application being the possibility of using martensitic materials, possibly proteins, as tiny machines. For organic crystals, however, a molecular level understanding of such transformations is lacking. We have studied a martensitic-type transformation in crystals of the amino acid DL-norleucine using molecular dynamics simulation. The crystal structures of DL-norleucine comprise stacks of bilayers (formed as a result of strong hydrogen bonding) that translate relative to each other on transformation. The simulations reveal that the transformation occurs by concerted molecular displacements involving entire bilayers rather than on a molecule-by-molecule basis. These observations can be rationalized on the basis that at sufficiently high excess temperatures, the free energy barriers to concerted molecular displacements can be overcome by the available thermal energy. Furthermore, in displacive transformations, the molecular displacements can occur by the propagation of a displacement wave (akin to a kink in a carpet), which requires the molecules to overcome only a local barrier. Concerted molecular displacements are therefore considered to be a significant feature of all displacive transformations. This finding is expected to be of value toward developing strategies for controlling or modulating martensitic-type transformations.
    URI
    http://hdl.handle.net/10454/2701
    Version
    No full-text available in the repository
    Citation
    Anwar, J., Kendrick, J. and Tuble, S.C. (2007). Concerted Molecular Displacements in a Thermally-induced Solid-State Transformation in Crystals of DL-Norleucine. Journal of the American Chemical Society. Vol.129, No.9, pp.2542-2547.
    Link to publisher’s version
    http://pubs.acs.org/doi/pdf/10.1021/ja066686y
    Type
    Article
    Collections
    Life Sciences Publications

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